Water and fluoride at F82 and F85 sites, taken from snapshots of the relative binding free energy simulations.

<p>Several representative snapshots taken from the alchemical transformation simulations are depicted. Fluoride (A,B,C,D) is shown as purple spheres and water (E,F,G,H) as red (oxygen) and white (hydrogen) spheres. Some of the amino-acid side-chains in the F82 (A,C,E,G) and F85 (B,D,F,H) sites are depicted in colored sticks. Some of the hydrogen bonds established between the protein and the water/fluoride are highlighted with black dashed triangles.